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Science Resources: Article

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Boosting computational chemistry in Flare with AI-Powered Assistants
Introduction In the fast-paced world of computational chemistry and drug discovery, efficiency and accessibility are key. At Cresset, we’...
Support Vector Machine – a model for QSAR still robust in the era of Deep Learning
Support Vector Machine (SVM) is one of the most used machine learning approaches in molecular property prediction for drug discovery. In recent...
Computational exploration of water molecules in ligand design
  The role of water is crucial in protein-ligand binding process. Ligands are often optimized towards replacing energetically unfavorable...
Best practices for using the Flare™ AI Assistants
The introduction of AI assistants in Flare V11 reflects a broader objective: to streamline routine molecular modelling tasks, reduce efforts...
Using Protein-Ligand Interaction Fingerprints to Cluster Your Molecular Data
Molecular fingerprints, which efficiently describe molecular structures and allow rapid comparison of similarity, are particularly valuable...
Understanding the role of water in protein-ligand complexes and when to consider water in drug discovery
Introduction The role of water in drug discovery should never be ignored. Its importance in ligand binding is well accepted and has an essential...
The search for a better charge model
Protein-ligand binding affinity is one of the most useful metrics for predicting drug activity. Techniques for estimating binding affinity...
Benefits of the new Spark™ Agrochemical Database
We have created a new Spark database based on PubChem Agrochemical classification, which will be of value to our Agrochemical research and will...
Generate highly predictive AI ADME models from your proprietary data
Cresset’s AI ADME model building technology enables the generation of reliable, highly predictive ADME models from proprietary and public data....
Prediction before synthesis and testing: A Hit Discovery and triaging workflow for TYK2
A workflow to triage the results from a virtual screening experiment and assess binding affinity using FEP
Accelerated discovery of novel targeted protein degradation therapeutics
  The emergence of targeted protein degradation in drug discovery In recent years, targeted protein degradation has emerged as a new therapeutic...
Efficiently define complex atom picks for analysis and visualization of your protein-ligand systems
  Understanding ligand-protein interactions through visualization is an essential part of scientific reasoning and is a crucial decision-making...
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1600 x 900 What’s new in Flare V12 improvements to FEP Webinar
What’s new in Flare™ V12: significant enhancements to FEP and structure-based methods
Online
July 16, 2026
Find out what’s new in Flare™ V12 in our latest webinar with significant enhancements to FEP and structure-based methods
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25th EuroQSAR
Perugia, Italy
September 27, 2026
We’re exhibiting at this year’s EuroQSAR. Pass by the stand to speak to the team and learn more about how Cresset computational and AI drug discovery solutions can help you accelerate your projects.
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AI in Drug Discovery Xchange
San Francisco, USA
September 9, 2026
Cresset is sponsor of the next Ai in Drug Discovery Xchange in San Francisco. Don’t miss the chance to meet the team and attend our round table on lead generation and optimization.
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ACS Fall
Location
August 23, 2026
At ACS Fall, we’ll be sharing how advanced computational approaches are accelerating innovation in drug discovery: “Designing Better Molecules: Leveraging In Silico Tools to Drive Smarter Drug Discovery Decisions.”
Press Release Scaffold Hopping B
Cresset releases Flare V12 to cut synthesis and testing cycles with faster, more flexible FEP
Cresset releases Flare V12, a new version of its computer-aided drug design (CADD) solution for the discovery, design and optimization of small molecules. Flare V12 is focussed on improving access to Free Energy Perturbation (FEP) in drug discovery.
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EFMC-ISMC (International Symposium on Medicinal Chemistry)
Basel
September 6, 2026
Cresset is a sponsor at the upcoming EFMC-ISMC event in Basel. Come and see us at stand 10 to discuss how Cresset’s software solutions can improve your drug discovery workflows.
Publication Spotlight blog post METTL3 Inhibitor 1600 x 900 px
Cresset Discovery accelerates optimization of METTL3 inhibitor
Cresset Discovery has delivered a highly efficient digital workflow combining their molecular modeling expertise with Cresset technology to accelerate discovery, design and optimization of a METTL3 inhibitor.